# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6782d48b-93b6-4a65-956e-c33d627369a2/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Na2Ge2Se5 / Pna2_1 (33) / materials id 17964](https://mdr.nims.go.jp/datasets/a0ec281b-d74f-4276-9f35-f962e58b1e1a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.930528440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.119439530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.074103859999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.067609590000000, 0.993107970000000, 0.501466870000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.932390410000000, 0.006892030000000, 0.001466870000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.567609590000000, 0.506892030000000, 0.501466870000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.432390410000000, 0.493107970000000, 0.001466870000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.465109760000000, 0.000397680000000, 0.249478180000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.534890240000000, 0.999602320000000, 0.749478180000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.965109760000000, 0.499602320000000, 0.249478180000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.034890240000000, 0.500397680000000, 0.749478180000000 ] mass: 22.989769 - symbol: Ge # 9 coordinates: [ 0.208755730000000, 0.532746450000000, 0.391130610000000 ] mass: 72.640000 - 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symbol: Se # 20 coordinates: [ 0.157741130000000, 0.888607150000000, 0.001017170000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.286176370000000, 0.907217900000000, 0.685347740000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.713823630000000, 0.092782100000000, 0.185347740000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.786176370000000, 0.592782100000000, 0.685347740000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.213823630000000, 0.407217900000000, 0.185347740000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.239271330000000, 0.403441120000000, 0.854064850000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.760728670000000, 0.596558880000000, 0.354064850000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.739271330000000, 0.096558880000000, 0.854064850000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.260728670000000, 0.903441120000000, 0.354064850000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.504100760000000, 0.498405640000000, 0.750823760000000 ] mass: 78.960000 - 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[ 13.930528440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.119439530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.074103859999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.067609590000000, 0.993107970000000, 0.501466870000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.932390410000000, 0.006892030000000, 0.001466870000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.567609590000000, 0.506892030000000, 0.501466870000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.432390410000000, 0.493107970000000, 0.001466870000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.465109760000000, 0.000397680000000, 0.249478180000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.534890240000000, 0.999602320000000, 0.749478180000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.965109760000000, 0.499602320000000, 0.249478180000000 ] mass: 22.989769 reduced_to: 7 - 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symbol: Se # 17 coordinates: [ 0.342258870000000, 0.388607150000000, 0.501017170000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.657741130000000, 0.611392850000000, 0.001017170000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.842258870000000, 0.111392850000000, 0.501017170000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.157741130000000, 0.888607150000000, 0.001017170000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.286176370000000, 0.907217900000000, 0.685347740000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.713823630000000, 0.092782100000000, 0.185347740000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.786176370000000, 0.592782100000000, 0.685347740000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.213823630000000, 0.407217900000000, 0.185347740000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.239271330000000, 0.403441120000000, 0.854064850000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.760728670000000, 0.596558880000000, 0.354064850000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.739271330000000, 0.096558880000000, 0.854064850000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.260728670000000, 0.903441120000000, 0.354064850000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.504100760000000, 0.498405640000000, 0.750823760000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.495899240000000, 0.501594360000000, 0.250823760000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.004100760000000, 0.001594360000000, 0.750823760000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.995899240000000, 0.998405640000000, 0.250823760000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.062812900000000, 0.494723390000000, 0.484202650000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.937187100000000, 0.505276610000000, 0.984202650000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.562812900000000, 0.005276610000000, 0.484202650000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.437187100000000, 0.994723390000000, 0.984202650000000 ] mass: 78.960000 reduced_to: 36supercell: lattice: - [ 13.930528440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.238879060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.148207719999998 ] # c points: - symbol: Na # 1 coordinates: [ 0.067609590000000, 0.496553985000000, 0.250733435000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.067609590000000, 0.996553985000000, 0.250733435000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.067609590000000, 0.496553985000000, 0.750733435000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.067609590000000, 0.996553985000000, 0.750733435000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.932390410000000, 0.003446015000000, 0.000733435000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.932390410000000, 0.503446015000000, 0.000733435000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.932390410000000, 0.003446015000000, 0.500733435000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.932390410000000, 0.503446015000000, 0.500733435000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.567609590000000, 0.253446015000000, 0.250733435000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.567609590000000, 0.753446015000000, 0.250733435000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.567609590000000, 0.253446015000000, 0.750733435000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.567609590000000, 0.753446015000000, 0.750733435000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.432390410000000, 0.246553985000000, 0.000733435000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.432390410000000, 0.746553985000000, 0.000733435000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.432390410000000, 0.246553985000000, 0.500733435000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.432390410000000, 0.746553985000000, 0.500733435000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.465109760000000, 0.000198840000000, 0.124739090000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.465109760000000, 0.500198840000000, 0.124739090000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.465109760000000, 0.000198840000000, 0.624739090000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.465109760000000, 0.500198840000000, 0.624739090000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.534890240000000, 0.499801160000000, 0.374739090000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.534890240000000, 0.999801160000000, 0.374739090000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.534890240000000, 0.499801160000000, 0.874739090000000 ] mass: 22.989769 reduced_to: 21 - 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